CAS 22799-02-6|2β,3β,14,20,22(R),25-Hexahydroxy-7-cholesten-6-one 22-acetate|7-Cholestene-2β,3β,14,20,22(R),25-hexol-6-one 22-acetate|(2R,3R)-2,6-dihydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15...

General Information

Structure

Molecular Formula

C₂₉H₄₆O₈

Molecular Mass

522.67074

Exact Mass

522.31926843

Charge

InChI

InChI=1S/C29H46O8/c1-16(30)37-24(9-10-25(2,3)34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

InChIKey

YAIZECBIJHIPCU-FORVDKSSSA-N

Canonic Smiles

CC(=O)O[C@@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)CCC(O)(C)C

Isomeric Smiles

CC(=O)O[C@H](CCC(C)(C)O)[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]1C2=CC(=O)[C@H]2[C@@]1(C[C@@H]([C@@H](C2)O)O)C)C)O)O

Calculated Properties

JChem

Acid pKa

13.333105

H Acceptors

H Donor

LogD (pH = 5.5)

1.0509876

LogD (pH = 7.4)

1.0509871

Log P

1.0509876

Molar Refractivity

138.0273

Polarizability

54.97888

Polar Surface Area

144.52

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2β,3β,14,20,22(R),25-Hexahydroxy-7-cholesten-6-one 22-acetate7-Cholestene-2β,3β,14,20,22(R),25-hexol-6-one 22-acetate20-Hydroxyecdysone 22-acetate

IUPAC name

(2R,3R)-2,6-dihydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl]heptan-3-yl acetate

IUPAC Traditional name

(2R,3R)-2,6-dihydroxy-6-methyl-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl]heptan-3-yl acetate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties